Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level

Yangyang SHI; Jingjing MA; Zhiye WANG; Bohuai XIAO; Lei YU; Yunchuan LI; Mingjun SUN; Gongming QIAN; Shuai CHANG

doi:10.19453/j.cnki.1005-488x.2022.03.005

Optoelectronic Technology, Volume. 42, Issue 3, 181(2022)

Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level

Yangyang SHI^1,2, Jingjing MA^1,2, Zhiye WANG^1,2, Bohuai XIAO^1,2, Lei YU^1,2, Yunchuan LI^1,2, Mingjun SUN^1,2, Gongming QIAN^2,3, and Shuai CHANG^1,2

Author Affiliations

¹School of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan43008, CHN

²State Key Laboratory of Refractories and Metallurgy, Wuhan 430081, CHN

³School of Resources and Environmental Engineering, Wuhan University of Science and Technology,Wuhan 40081,CHN

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Figures & Tables(7)

Fig. 1. Conjugated molecules with conformational lock

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Fig. 2. Conjugated molecules with the S…O conformation lock:DT‑B, DT‑CB, DT‑OB structures

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Fig. 3. Conductance measurements

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Fig. 4. Conductance repetition experiment and transmission calculation

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Fig. 5. Highest occupied orbitals (HOMO) of DT‑B, DT‑CB and DT‑OB molecules

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Table 1. Electrochemical potentials and energy levels of the molecules and experimental conductivity data

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Table 1. Electrochemical potentials and energy levels of the molecules and experimental conductivity data

共轭分子	λ^a $/ n m$	${E_{O X}}^{b}$ /eV	${E_{g}}^{c}$ /eV	$H O M O^{d}$ /eV	$L U M O^{e}$ /eV	G/nS
DT‑B	324	1.38	3.33	-5.65	-2.32	6.3
DT‑CB	289	1.7	3.16	-5.97	-2.81	12.6
DT‑OB	357	1.1	3.1	-5.37	-2.27	22.3

注：^a峰值，^b循环伏安法测量的氧化电位，^c $E_{g}$ 由紫外可见吸收光谱估算，^dHOMO=( $E_{O X}$ ±4.4)，^eLUMO= HOMO+ $E_{g}$ 。^apeak, ^b oxidation potential measured by cyclic voltammetry, ^cE_g estimated from UV-Vis absorption spectra,^dHOMO=( $E_{O X}$ ±4.4)，^eLUMO= HOMO+ $E_{g}$ 。

Table 2. Calculated torsion angles， molecular orbital energy levels， band gaps， conductivity values， and S…O spacing between the two thiophene rings
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Table 2. Calculated torsion angles， molecular orbital energy levels， band gaps， conductivity values， and S…O spacing between the two thiophene rings
共轭分子扭角/(°) HOMO/eV LUMO/eV Gap/eV G（ $\times 10^{- 3} G_{0}$ ） S-O/nm
DT‑B -26.39/26.39 -5.45 -1.41 4.04 1.5 -
DT‑CB -49.73/49.72 -5.71 -1.81 3.90 1.96 0.28
DT‑OB -21.77/21.77 -5.00 -1.30 3.70 2.25 0.27

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Yangyang SHI, Jingjing MA, Zhiye WANG, Bohuai XIAO, Lei YU, Yunchuan LI, Mingjun SUN, Gongming QIAN, Shuai CHANG. Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level[J]. Optoelectronic Technology, 2022, 42(3): 181

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Paper Information

Category: Research and Trial-manufacture

Received: Mar. 17, 2022

Accepted: --

Published Online: Dec. 23, 2022

The Author Email:

DOI:10.19453/j.cnki.1005-488x.2022.03.005

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Electrochemical potentials and energy levels of the molecules and experimental conductivity data

Table 1. Electrochemical potentials and energy levels of the molecules and experimental conductivity data

Table 2. Calculated torsion angles， molecular orbital energy levels， band gaps， conductivity values， and S…O spacing between the two thiophene rings

Table 2. Calculated torsion angles， molecular orbital energy levels， band gaps， conductivity values， and S…O spacing between the two thiophene rings